MMsINC Database Search


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MMsINC code: MMs00818471

Type: Ionized
Formula: C₂₅H₂₈FN₂O₂+

SMILES:

Fc1ccc(N2CC[NH+](CC2)Cc2cc(OC)c(OCc3ccccc3)cc2)cc1

InChI:

InChI=1/C25H27FN2O2/c1-29-25-17-21(7-12-24(25)30-19-20-5-3-2-4-6-20)18-27-13-15-28(16-14-27)23-10-8-22(26)9-11-23/h2-12,17H,13-16,18-19H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.158 kcal/mol

Physical Properties
Molecular Weight: 407.509 g/mol	logS: -5.26617	SlogP: 3.8512	Reactive groups: 0

Topological Properties
Globularity: 0.056771	Sterimol/B1: 2.0696	Sterimol/B2: 3.45941	Sterimol/B3: 5.13156
Sterimol/B4: 8.74425	Sterimol/L: 22.3672

Surface and Volume Properties
Accessible surface: 732.491	Positive charged surface: 505.139	Negative charged surface: 227.352	Volume: 415.125
Hydrophobic surface: 693.227	Hydrophilic surface: 39.264

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00818470
CHEMBRIDGE-ZINC04981139